10967/123 - QDB Compounds

QsarDB Repository

Saldana, D. A.; Starck, L.; Mougin, P.; Rousseau, B.; Pidol, L.; Jeuland, N.; Creton, B. Flash Point and Cetane Number Predictions for Fuel Compounds Using Quantitative Structure Property Relationship (QSPR) Methods. Energy Fuels 2011, 25, 9, 3900–3908.

Compound

ID:741
Name:(3E)-1,3-hexadiene
Description:
Labels:Olefins
CAS:
InChi Code:InChI=1S/C6H10/c1-3-5-6-4-2/h3,5-6H,1,4H2,2H3/b6-5+

Properties

FP: Flash point [K]

ValueSource or prediction
254.15

experimental value

249

FP_PLS-MD: PLS-MD model for flash point (Test set)

246.35

FP_SVM-GD: SVM-GD model for flash point (Test set)

251.05

FP_NN-MD: NN-MD model for flash point (Test set)

254.34

FP_NN-GD: NN-GD model for flash point (Test set)

250.18

FP_consensus: Consensus model for flash point (Test set)

CN: Cetane number

ValueSource or prediction
23.07

CN_SVM-GD: SVM-GD model for cetane number (Prediction set)

28.78

CN_SVM-MD: SVM-MD model for cetane number (Prediction set)

27.06

CN_NN-MD: NN-MD model for cetane number (Prediction set)

20.63

CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set)